3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide

C15H19NO4S — CID 60823700

IUPAC3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H19NO4S/c17-9-2-1-4-13-5-3-6-15(12-13)21(18,19)16-14-7-10-20-11-8-14/h3,5-6,12,14,16-17H,2,7-11H2
InChIKeyNBOYPJQTRFNIMN-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.88
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide

3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 60823700) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
PubChem CID60823700
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H19NO4S/c17-9-2-1-4-13-5-3-6-15(12-13)21(18,19)16-14-7-10-20-11-8-14/h3,5-6,12,14,16-17H,2,7-11H2
InChIKeyNBOYPJQTRFNIMN-UHFFFAOYSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823701
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
3-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 80714272
3-amino-N-(oxan-4-yl)benzenesulfonamide
CID 43609614
3-N-(oxan-4-yl)benzene-1,3-disulfonamide
CID 43610535
3-(oxan-4-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958182
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509
3-(3-hydroxyprop-1-ynyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82735852
N-cyclopropyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
CID 54926200
3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913905
3-hydroxy-N-(oxolan-3-yl)benzenesulfonamide
CID 81258676
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide (CID 60823700) is 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide is O=S(=O)(NC1CCOCC1)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is NBOYPJQTRFNIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-9-2-1-4-13-5-3-6-15(12-13)21(18,19)16-14-7-10-20-11-8-14/h3,5-6,12,14,16-17H,2,7-11H2.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide?
3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 309.39 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 60823700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).